4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide

C30H30N10O3 — CID 68637907

IUPAC4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
SMILESCCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCc5ccncc5)cc4)cc3)nc21
InChIInChI=1S/C30H30N10O3/c1-2-40-28-25(37-38-40)27(39-15-17-43-18-16-39)35-26(36-28)21-3-7-23(8-4-21)33-30(42)34-24-9-5-22(6-10-24)29(41)32-19-20-11-13-31-14-12-20/h3-14H,2,15-19H2,1H3,(H,32,41)(H2,33,34,42)
InChIKeyPQMSZVPYJKBDHV-UHFFFAOYSA-N
MW578.64 g/mol
LogP3.71
Rot. Bonds8

About 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide

4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 68637907) has the molecular formula C30H30N10O3 and a molecular weight of 578.64 g/mol. Its IUPAC name is 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID68637907
Molecular FormulaC30H30N10O3
Molecular Weight578.64 g/mol
Exact Mass578.25
IUPAC Name4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
SMILESCCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCc5ccncc5)cc4)cc3)nc21
InChIInChI=1S/C30H30N10O3/c1-2-40-28-25(37-38-40)27(39-15-17-43-18-16-39)35-26(36-28)21-3-7-23(8-4-21)33-30(42)34-24-9-5-22(6-10-24)29(41)32-19-20-11-13-31-14-12-20/h3-14H,2,15-19H2,1H3,(H,32,41)(H2,33,34,42)
InChIKeyPQMSZVPYJKBDHV-UHFFFAOYSA-N
XLogP3.71
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide
CID 68639799
1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
CID 68641598
1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
CID 68629491
1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea
CID 68639445
1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44599028
1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44600955
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid
CID 68629876
N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide
CID 68639119
1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44601277
N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide
CID 91152498
1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44601280

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide (CID 68637907) is 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide is CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCc5ccncc5)cc4)cc3)nc21.
What is the InChIKey of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is PQMSZVPYJKBDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N10O3/c1-2-40-28-25(37-38-40)27(39-15-17-43-18-16-39)35-26(36-28)21-3-7-23(8-4-21)33-30(42)34-24-9-5-22(6-10-24)29(41)32-19-20-11-13-31-14-12-20/h3-14H,2,15-19H2,1H3,(H,32,41)(H2,33,34,42).
What are the key properties of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide?
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 578.64 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 68637907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).